Abstract
The effects of Pd, Mo, Mn and Cr on the Fe Σ5 (031) grain boundary and its corresponding (031) free surface were examined using a combination of molecular dynamics and first-principles electronic structure calculations. A linear combination of atomic orbitals discrete-variational method was used within the framework of density-functional theory and the local spin density approximation. Due to the low symmetry of the grain boundaries and free surface, the embedded cluster density functional (ECDF) method using localized orbital expansions provided a convenient representation of electronic properties.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 243-248 |
| Number of pages | 6 |
| Journal | Materials Research Society Symposium - Proceedings |
| Volume | 492 |
| State | Published - Dec 1 1997 |
| Event | Proceedings of the 1997 MRS Fall Meeting - Boston, MA, USA Duration: Dec 1 1997 → Dec 4 1997 |
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering